17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid

C24H36F3NO3 — CID 158712353

IUPAC17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H36F3NO3/c25-24(26,27)22-17-16-20(19-28-22)18-21(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(30)31/h16-17,19H,1-15,18H2,(H,30,31)
InChIKeyIIWQYBXDKROCPG-UHFFFAOYSA-N
MW443.55 g/mol
LogP7.15
Rot. Bonds18

About 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid

17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid (PubChem CID 158712353) has the molecular formula C24H36F3NO3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid.

Molecular Properties

Compound Name17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
PubChem CID158712353
Molecular FormulaC24H36F3NO3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H36F3NO3/c25-24(26,27)22-17-16-20(19-28-22)18-21(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(30)31/h16-17,19H,1-15,18H2,(H,30,31)
InChIKeyIIWQYBXDKROCPG-UHFFFAOYSA-N
XLogP7.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 91262595
8-oxo-9-phenylnonanoic acid
CID 58119944
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
16-oxo-17-[5-(trifluoromethyl)-1H-imidazol-2-yl]heptadecanoic acid
CID 159935080
2-(6-tert-butyl-3-pyridinyl)acetic acid
CID 58436565
(2R)-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 122703513
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 90750228
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 137361047
6-[[2-(6-methyl-3-pyridinyl)acetyl]amino]hexanoic acid
CID 119220030
5-(3-iodopropyl)-2-(trifluoromethyl)pyridine
CID 54758386

Frequently Asked Questions

What is the IUPAC name of 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid?
The IUPAC name of 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid (CID 158712353) is 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid.
What is the SMILES notation for 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid?
The canonical SMILES for 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCC(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid?
The InChIKey is IIWQYBXDKROCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO3/c25-24(26,27)22-17-16-20(19-28-22)18-21(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(30)31/h16-17,19H,1-15,18H2,(H,30,31).
What are the key properties of 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid?
17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid has a molecular weight of 443.55 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid is sourced from PubChem (CID 158712353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).